[Wien] Again Invalid null command

2008-02-23 Thread Laurence Marks
://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web

[Wien] compilation error: missing libraries

2008-03-03 Thread Laurence Marks
. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone: 598 2 9241860 Int. 109 598 2 9290705 Fax:598 2 9241906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm - Original Message - From: Laurence Marks L-marks at northwestern.edu To: A Mailing

[Wien] Bader's aim

2008-04-07 Thread Laurence Marks
===. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall

[Wien] Bug in seclr4.F (probably dsyxev4.f or dstebz2.f) for MKL_NUM_THREADS1

2008-04-10 Thread Laurence Marks
The array IWORK is getting corrupted, and the deallocation on line 367 is failing with a SIGSEV. Compiler: ifort 10.1.015, mkl 10.0.2.018 libpthread-2.5.so glibc-2.5.s0 libgcc_s-4.1.1-20070105 -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N

[Wien] Bug in seclr4.F (probably dsyxev4.f or dstebz2.f) for MKL_NUM_THREADS1

2008-04-10 Thread Laurence Marks
, Laurence Marks L-marks at northwestern.edu wrote: The array IWORK is getting corrupted, and the deallocation on line 367 is failing with a SIGSEV. Compiler: ifort 10.1.015, mkl 10.0.2.018 libpthread-2.5.so glibc-2.5.s0 libgcc_s-4.1.1-20070105 -- Laurence Marks Department

[Wien] Bug in seclr4.F (probably dsyxev4.f or dstebz2.f) for MKL_NUM_THREADS1

2008-04-11 Thread Laurence Marks
(which are not present in mkl9.x and presumable there's a bug in the mkl10.x Nevertheless, and can print the relevant numbers in the call of CALL DLATRD( UPLO, N-I+1, NB, A( I, I ), LDA, E( I ), TAU( I ), WORK, LDWORK ) Laurence Marks schrieb

[Wien] Scripts for mpich2?

2008-04-12 Thread Laurence Marks
Has anyone worked out how to specify which nodes to use with mpich2 for mpi jobs? -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks

[Wien] Res: positions optimizations with min_lapw and Newt.

2008-04-15 Thread Laurence Marks
in bfesi2_vFeI_si.scf_mini relaxed structure and results in bfesi2_vFeI_si.struct, scf, clmsum please use save_lapw save_file_name to save the results -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL

[Wien] mpich2 with Wien2k

2008-04-18 Thread Laurence Marks
hardware/drivers) -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Commission

[Wien] interstetial region

2008-04-19 Thread Laurence Marks
Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it now. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department

[Wien] Bemchmark

2008-04-23 Thread Laurence Marks
= 0.0, DIAG = 503.3 Run_8_1: TOTAL CPU TIME:613.5 (INIT =2.1 + K-POINTS = 611.5) Run_8_8: TIME HAMILT (CPU) = 7.0, HNS = 9.6, HORB = 0.0, DIAG = 117.9 Run_8_8: TOTAL CPU TIME:136.8 (INIT =2.1 + K-POINTS = 134.8) -- Laurence Marks Department of Materials Science

[Wien] Bemchmark

2008-04-24 Thread Laurence Marks
, 2008 at 7:17 PM, Laurence Marks L-marks at northwestern.edu wrote: Dual Quad-Core E5410 @ 2.33GHz 1333 FSB 8GB 667MHz DDR2 FB-DIMM Infiniband (more than fast enough, WALL=CPU within delta) Adjacent Cache Line Prefetch Enabled (might not be best, not sure) ifort 10.1.015 mkl 10.0.2.018

[Wien] External electric field!

2008-05-21 Thread Laurence Marks
___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston

[Wien] Intel MKL 10.0 Update 3

2008-05-01 Thread Laurence Marks
Please note the just released info: Fixed issue in DSYTRD which caused runtime failures when work array not double the recommended size. This affected multiple other LAPACK functions which call DSYTRD. I suspect that this is important for Wien2k/lapw1 -- Laurence Marks Department of Materials

[Wien] simple question about scf convergence of hematite supercell

2008-06-16 Thread Laurence Marks
/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Commission on Electron

[Wien] lapw2 QTL-B crash with MPI, but not with k-parallel

2008-06-17 Thread Laurence Marks
they might be, there could be an accumulation of errors. There is also (99% certain) a bug in the current web code for iterative lapw1c_mpi. To be on the safe side I will run using MPI but without the '-it' switch in the future. /Johan Laurence Marks wrote: This is one of many issues. 1

[Wien] Res: problems with version of wien2k_08

2008-06-24 Thread Laurence Marks
the positions in wien2k_08 because it have CLMINTER. I am having trouble with run lapw0. Luiz Cl?udio - Mensagem original De: Laurence Marks L-marks at northwestern.edu Para: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Enviadas: Ter?a-feira, 24 de Junho de 2008 9:19

[Wien] LDA+U convergence

2008-06-26 Thread Laurence Marks
___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA

[Wien] PORT minimization

2008-06-27 Thread Laurence Marks
-kassel.de/www-mail ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive

[Wien] RMT reduction

2008-07-02 Thread Laurence Marks
-- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Commission on Electron

[Wien] Error in Nearest neighbor program when running TiC example

2008-07-15 Thread Laurence Marks
/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu

[Wien] lapw1 error

2008-07-16 Thread Laurence Marks
Chandigarh to Chennai - find friends all over India. Click here. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm

[Wien] About executable version

2008-07-17 Thread Laurence Marks
/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Commission

[Wien] compiling with mkl 10.0.3

2008-07-29 Thread Laurence Marks
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web

[Wien] Quad Core Benchmark

2008-01-06 Thread Laurence Marks
please respond directly to me. 2) The numbers suggest that this quad core is really behaving like 2x2Duo Cores, i.e. a 2 CPU Xeon which is perhaps not surprising. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston

[Wien] Quad Core Benchmark

2008-01-06 Thread Laurence Marks
performance with threads. If anyone has suggestions please respond directly to me. 2) The numbers suggest that this quad core is really behaving like 2x2Duo Cores, i.e. a 2 CPU Xeon which is perhaps not surprising. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook

[Wien] Quad Core Benchmark

2008-01-06 Thread Laurence Marks
or 2 the documentation indicates that this may not be honored. 3) 1 Job with 4 Threads is unstable. At best perhaps 80 seconds, at worse it crashes. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL

[Wien] lapw0 error in vol-opt of spin-polarised hematite

2008-01-24 Thread Laurence Marks
at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu

[Wien] New mixer on big systems

2008-01-29 Thread Laurence Marks
private email), preferably good reports and for bigger systems but I would also be interested in problem cases. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491

[Wien] Postdoctoral opening.

2008-01-30 Thread Laurence Marks
and collaborators. (5) Demonstrated ability to write high-quality manuscripts suitable for publication in peer-reviewed journals. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847

[Wien] Wien2k parallel compilation

2008-08-01 Thread Laurence Marks
Department Texas AM University ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus

[Wien] Wien2k parallel compilation

2008-08-02 Thread Laurence Marks
appreciated Sergio Y. Rodriguez Physics Department Texas AM University ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science

[Wien] Wien2k parallel compilation

2008-08-07 Thread Laurence Marks
Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820

[Wien] Info please on largest matrix size people have run

2008-09-14 Thread Laurence Marks
at the beginning of the job. Laurence Marks schrieb: I've run into a problem where Iin lapw1 cannot run a matrix of 43695 whereas 36867 works fine. These sizes are getting close to the sqrt of the largest integer, so I suspect a problem in either the intel scalapack libraries I am using

[Wien] Calculating XPS spectra in Wien2k

2008-09-17 Thread Laurence Marks
mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks

[Wien] Calculating XPS spectra in Wien2k

2008-09-17 Thread Laurence Marks
. The difference between EF and E_vacuum (i.e. the potential VZERO in the middle of a slab) gives the work function. Laurence Marks schrieb: EF of E_vacuum for the comparison? On Wed, Sep 17, 2008 at 12:58 AM, Peter Blahapblaha at theochem.tuwien.ac.at wrote: In addition to Xaviers comments: Yes

[Wien] Calculating XPS spectra in Wien2k

2008-09-17 Thread Laurence Marks
at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu

[Wien] Calculating XPS spectra in Wien2k

2008-09-18 Thread Laurence Marks
at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L

[Wien] lapw2 in parallel crashed

2008-09-26 Thread Laurence Marks
___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University

[Wien] Compilation: how to specify a path to mpif.h?

2008-10-08 Thread Laurence Marks
at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks

[Wien] Compilation: how to specify a path to mpif.h?

2008-10-10 Thread Laurence Marks
-- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron

[Wien] lapw1 runs too slow for H2 molecule

2008-10-10 Thread Laurence Marks
mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491

[Wien] lapw1 runs too slow for H2 molecule

2008-10-10 Thread Laurence Marks
to optimize positions of lattice constants I have to reduce RMTs, so can I also reduce Rkmax proportionally in order to achieve better performance? regards, Yurko 2008/10/10 Laurence Marks L-marks at northwestern.edu: The reason is your value for RKMAX. To expand, the largest k-value

[Wien] lapw1 runs too slow for H2 molecule

2008-10-10 Thread Laurence Marks
___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax

[Wien] did parallel calculation take effect?

2008-10-12 Thread Laurence Marks
___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive

[Wien] 'DSTART'error

2008-10-18 Thread Laurence Marks
--+ ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax

[Wien] 'DSTART'error

2008-10-18 Thread Laurence Marks
Unknown Unknown 0.002u 0.002s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /usr/local/wien/wien-edit/nn nn.def failed why? - Original Message - From: Laurence Marks L-marks at northwestern.edu To: A Mailing list for WIEN2k users wien

[Wien] 'DSTART'error

2008-10-18 Thread Laurence Marks
/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission

[Wien] core2quad processor

2009-06-18 Thread Laurence Marks
not be much gain in going from 3 to 4 cores. Stefaan ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036

[Wien] hardware for wien2k

2009-06-30 Thread Laurence Marks
___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA

[Wien] wien2k083-compiler

2009-07-19 Thread Laurence Marks
list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820

[Wien] wien2k083-compiler

2009-07-20 Thread Laurence Marks
at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks

[Wien] dstart error for defect calculation

2009-07-20 Thread Laurence Marks
mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491

[Wien] (no subject)

2009-07-26 Thread Laurence Marks
the Web's breaking stories, chosen by people like you. Check out Yahoo! Buzz. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science

[Wien] Segmentation faults (dstart/lapw2/maybe elsewhere)

2009-08-06 Thread Laurence Marks
this and advise the user to set this up correctly. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web

[Wien] STM images

2009-08-06 Thread Laurence Marks
Has anyone done a careful study of how STM images depend upon convergence parameters, e.g. oversampling, step at the RMT, RKMAX, k-points etc? -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208

[Wien] lapw2 SIGSEV (9.1)

2009-08-07 Thread Laurence Marks
Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [L-marks at northwestern.edu

[Wien] A intherface to ATAT

2009-08-09 Thread Laurence Marks
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web

[Wien] Large charge fluctuation in hybrid calculations

2009-08-11 Thread Laurence Marks
://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu

[Wien] cif2struct creates an empty file

2009-08-28 Thread Laurence Marks
.cif -bash: cif2struct: command not found [jbaltrus at rs-003 mcg732]$ --- On Fri, 8/28/09, Laurence Marks L-marks at northwestern.edu wrote: From: Laurence Marks L-marks at northwestern.edu Subject: Re: [Wien] cif2struct creates an empty file To: A Mailing list for WIEN2k users wien

[Wien] Room Temperature Calculations

2009-08-29 Thread Laurence Marks
highlights and more. Click here. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus

[Wien] failed compilation wien2k

2009-08-31 Thread Laurence Marks
-- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron

[Wien] failed compilation wien2k

2009-08-31 Thread Laurence Marks
5.3 cpu == Dual Core AMD Opteron(tm) Processor 275 On Mon, Aug 31, 2009 at 11:30 AM, Laurence Marks L-marks at northwestern.edu wrote: You need to include the appropriate path for your mkl, 64bit if you have, or 32bit. Without knowing exactly what mkl/OS/CPU you have it's hard to say

[Wien] Minimization (pairhess) beta testers

2009-09-02 Thread Laurence Marks
I am looking for some beta testers for a slightly different form of pairhess; should be faster for minimization. Any volunteers? -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847

[Wien] Minimization (pairhess) beta testers

2009-09-02 Thread Laurence Marks
for a slightly different form of pairhess; should be faster for minimization. Any volunteers? -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L

[Wien] cif2struct creates an empty file

2009-09-02 Thread Laurence Marks
Jonas ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern

[Wien] Error in mixer file

2009-09-04 Thread Laurence Marks
this? Debojyoti Mukherjee ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive

[Wien] Error in mixer file

2009-09-08 Thread Laurence Marks
it by deleting the *broyd* files and continuing please let me know (perhaps use my direct email). 2009/9/8 Debojyoti Mukherjee debojyoti.kunal at gmail.com: Dear Laurence Marks, ? Thank you very much for your reply. today I found the same problem with a simple calculation at the time

[Wien] stop error

2009-09-11 Thread Laurence Marks
. ZhengMing Sun @AIST, JAPAN ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus

[Wien] wrong ELF class: ELFCLASS32

2009-09-11 Thread Laurence Marks
the compilation. It looks like the error is somewhat related with the compilation. Any advice would help thanks Jonas ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence

[Wien] Bond Valence Sums

2009-09-13 Thread Laurence Marks
Has anyone come across a bond-valence code (not valence-bond) that is compatible with Wien2k or cif files? -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847

[Wien] parallel compilation

2009-09-14 Thread Laurence Marks
you, JD ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern

[Wien] mixer error

2009-09-26 Thread Laurence Marks
. Laposte.net, bien + qu'une messagerie ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks

[Wien] SCF cycle stuct in LAPW1

2009-09-28 Thread Laurence Marks
will be well appreciated. Thanks in advance. Arun ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook

[Wien] MPI problem for LAPW2

2009-09-30 Thread Laurence Marks
of Central Florida. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern

[Wien] Geometry optimization: constraint failed?

2009-10-02 Thread Laurence Marks
://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu

[Wien] password problem cont'd

2009-10-21 Thread Laurence Marks
/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission

[Wien] Segmentation fault in pairhess with constrains

2009-12-08 Thread Laurence Marks
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu

[Wien] [Wien2k Users] Structure Generation of Solid Solution in Wien2k

2009-12-22 Thread Laurence Marks
/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair

[Wien] some comments on parallel execution of wien2k

2009-12-29 Thread Laurence Marks
at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks

[Wien] Concerning use of pairhess and case.inpair

2009-12-30 Thread Laurence Marks
of case.outputeig. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair

[Wien] openmpi bugs

2010-01-03 Thread Laurence Marks
limited experience with openmpi it is lapw0_mpi which has most issues. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot

[Wien] Parallel calculation with Dual Quad Core Processors

2010-01-04 Thread Laurence Marks
.machines? If so, How to edit .machines? Any suggestion is greatly appreciated. Best regards, Chao Ma ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks

[Wien] some comments on parallel execution of wien2k

2010-01-05 Thread Laurence Marks
structure around this line. Regards Andres Saul ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall

[Wien] Problem Energy Sep LAPW2 ACTUALLY MKL PROBLEM

2010-01-08 Thread Laurence Marks
at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern

[Wien] Running on Teragrid (queenbee.loni-lsu)

2010-01-10 Thread Laurence Marks
mpi benchmark. N.B., has anyone got mvapich2 and/or mpich2 working with mkl for larger mpi jobs? -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email

[Wien] Space group 185 HoMnO3

2010-01-12 Thread Laurence Marks
Stockholm, Sweden fax +46 8 5537 8216, voice +46 8 5537 8171, home page http://www.theophys.kth.se/~jru ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department

[Wien] Word too long error (lapw1para)

2010-01-12 Thread Laurence Marks
Has anyone every seen this, looks like it occurs (for me) with 512 cores in lapw1para. Presumably some csh limits. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax

[Wien] Word too long error (lapw1para)

2010-01-13 Thread Laurence Marks
Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [L-marks at northwestern.edu] Gesendet: Dienstag, 12. Januar 2010 22:53 An: A Mailing list

[Wien] MPI segmentation fault

2010-01-28 Thread Laurence Marks
Also, in 3) while still on the node do which lapw0_mpi which mpirun And include this information. On Thu, Jan 28, 2010 at 8:01 AM, Laurence Marks L-marks at northwestern.edu wrote: We need a bit more information than this. 1) Please do ompi_info and paste the output to the end of your

[Wien] MPI segmentation fault

2010-01-29 Thread Laurence Marks
, is it a bug in lapw2_mpi (postded a few weeks ago), or elsewhere? On Thu, Jan 28, 2010 at 8:04 AM, Laurence Marks L-marks at northwestern.edu wrote: Also, in 3) while still on the node do which lapw0_mpi which mpirun And include this information. On Thu, Jan 28, 2010 at 8:01 AM, Laurence Marks

[Wien] lapw0_mpi (MPI_Bcast) bug

2010-02-02 Thread Laurence Marks
) it1=it1+ibbuff enddo if(it1 .lt. nkk)then it2=nkk-it1+1 call MPI_Bcast(potk(it1), it2, MPI_DOUBLE_COMPLEX , 0,MPI_COMM_WORLD , ierr) endif call MPI_BARRIER(MPI_COMM_WORLD,ierr) #endif -- Laurence Marks Department of Materials Science and Engineering MSE Rm

[Wien] lapw0_mpi (MPI_Bcast) bug

2010-02-03 Thread Laurence Marks
, and sending it too all nodes is a little inefficient On Wed, Feb 3, 2010 at 6:34 AM, Laurence Marks L-marks at northwestern.edu wrote: Yes, thanks, that was a typo. On Wed, Feb 3, 2010 at 2:01 AM, Pawel Lesniak lesniak at ifmpan.poznan.pl wrote: W dniu 02.02.2010 20:21, Laurence Marks pisze

[Wien] [Wien2k Users] SGE Queuing System

2010-02-03 Thread Laurence Marks
___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University

[Wien] [Wien2k Users] SGE Queuing System

2010-02-06 Thread Laurence Marks
Of Laurence Marks Sent: Wednesday, February 03, 2010 7:28 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] [Wien2k Users] SGE Queuing System I think the answer to your question is that Wien2k does not know, you as the user are responsible for this, an appropriate submission script

[Wien] nonzero energy for zero-electron system

2010-02-10 Thread Laurence Marks
-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE

[Wien] Force calculations: a problem with Bi

2010-02-17 Thread Laurence Marks
-- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron

[Wien] volume optimization and force minimization

2010-02-24 Thread Laurence Marks
___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston

[Wien] volume optimization and force minimization

2010-02-24 Thread Laurence Marks
No, you cannot compare energies with/without spin-orbit, they are different physics. You could optimize the volume after adding it in (not internal co-ordinates) and this would be reasonable to do. 2010/2/24 shamik chakrabarti shamikphy at gmail.com: Dear?Laurence Marks Sir

[Wien] Bad formation energies for the charged vacancies

2010-02-24 Thread Laurence Marks
ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks

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